3-methyl-3-(methylamino)octanoic acid

C10H21NO2 — CID 80558530

IUPAC3-methyl-3-(methylamino)octanoic acid
SMILESCCCCCC(C)(CC(=O)O)NC
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-10(2,11-3)8-9(12)13/h11H,4-8H2,1-3H3,(H,12,13)
InChIKeyIWEAESICBLCMFN-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.02
Rot. Bonds7

About 3-methyl-3-(methylamino)octanoic acid

3-methyl-3-(methylamino)octanoic acid (PubChem CID 80558530) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)octanoic acid.

Molecular Properties

Compound Name3-methyl-3-(methylamino)octanoic acid
PubChem CID80558530
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-methyl-3-(methylamino)octanoic acid
SMILESCCCCCC(C)(CC(=O)O)NC
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-10(2,11-3)8-9(12)13/h11H,4-8H2,1-3H3,(H,12,13)
InChIKeyIWEAESICBLCMFN-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(propylamino)octanoic acid
CID 80558615
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
3-methyl-3-(methylamino)nonan-1-ol
CID 65235279
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
3-fluoro-3-pentyloctanoic acid
CID 177137952
(1-hydroxy-2-methylheptan-2-yl)carbamic acid
CID 122585217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)octanoic acid?
The IUPAC name of 3-methyl-3-(methylamino)octanoic acid (CID 80558530) is 3-methyl-3-(methylamino)octanoic acid.
What is the SMILES notation for 3-methyl-3-(methylamino)octanoic acid?
The canonical SMILES for 3-methyl-3-(methylamino)octanoic acid is CCCCCC(C)(CC(=O)O)NC.
What is the InChIKey of 3-methyl-3-(methylamino)octanoic acid?
The InChIKey is IWEAESICBLCMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-10(2,11-3)8-9(12)13/h11H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-3-(methylamino)octanoic acid?
3-methyl-3-(methylamino)octanoic acid has a molecular weight of 187.28 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methylamino)octanoic acid is sourced from PubChem (CID 80558530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).